[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium

C59H93N11O12Y-2 — CID 159564830

IUPAC[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium
SMILESCC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccccc3)C(=O)CC(Cc3ccccc3)C([NH-])=O)(CNCCNC1)CNCCNC2.[CH2-]CCCCCC(=O)CCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.[Y]
InChIInChI=1S/C39H61N9O4.C20H33N2O8.Y/c1-38-24-41-15-18-44-27-39(28-45-19-16-42-25-38,29-46-20-17-43-26-38)48-36(51)14-8-13-35(50)47-33(22-31-11-6-3-7-12-31)34(49)23-32(37(40)52)21-30-9-4-2-5-10-30;1-2-3-4-6-9-14(23)10-7-5-8-11-15(18(26)27)21-20(30)22-16(19(28)29)12-13-17(24)25;/h2-7,9-12,32-33,41-46H,8,13-29H2,1H3,(H4,40,47,48,50,51,52);15-16H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30);/q;-1;/p-1
InChIKeyIKTOPNJBVJRBCY-UHFFFAOYSA-M
MW1237.36 g/mol
LogP3.07
Rot. Bonds32

About [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium

[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium (PubChem CID 159564830) has the molecular formula C59H93N11O12Y-2 and a molecular weight of 1237.36 g/mol. Its IUPAC name is [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium.

Molecular Properties

Compound Name[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium
PubChem CID159564830
Molecular FormulaC59H93N11O12Y-2
Molecular Weight1237.36 g/mol
Exact Mass1236.61
IUPAC Name[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium
SMILESCC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccccc3)C(=O)CC(Cc3ccccc3)C([NH-])=O)(CNCCNC1)CNCCNC2.[CH2-]CCCCCC(=O)CCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.[Y]
InChIInChI=1S/C39H61N9O4.C20H33N2O8.Y/c1-38-24-41-15-18-44-27-39(28-45-19-16-42-25-38,29-46-20-17-43-26-38)48-36(51)14-8-13-35(50)47-33(22-31-11-6-3-7-12-31)34(49)23-32(37(40)52)21-30-9-4-2-5-10-30;1-2-3-4-6-9-14(23)10-7-5-8-11-15(18(26)27)21-20(30)22-16(19(28)29)12-13-17(24)25;/h2-7,9-12,32-33,41-46H,8,13-29H2,1H3,(H4,40,47,48,50,51,52);15-16H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30);/q;-1;/p-1
InChIKeyIKTOPNJBVJRBCY-UHFFFAOYSA-M
XLogP3.07
TPSA358.42 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.36
LogP ≤ 53.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium?
The IUPAC name of [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium (CID 159564830) is [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium.
What is the SMILES notation for [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium?
The canonical SMILES for [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium is CC12CNCCNCC(NC(=O)CCCC(=O)NC(Cc3ccccc3)C(=O)CC(Cc3ccccc3)C([NH-])=O)(CNCCNC1)CNCCNC2.[CH2-]CCCCCC(=O)CCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.[Y].
What is the InChIKey of [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium?
The InChIKey is IKTOPNJBVJRBCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H61N9O4.C20H33N2O8.Y/c1-38-24-41-15-18-44-27-39(28-45-19-16-42-25-38,29-46-20-17-43-26-38)48-36(51)14-8-13-35(50)47-33(22-31-11-6-3-7-12-31)34(49)23-32(37(40)52)21-30-9-4-2-5-10-30;1-2-3-4-6-9-14(23)10-7-5-8-11-15(18(26)27)21-20(30)22-16(19(28)29)12-13-17(24)25;/h2-7,9-12,32-33,41-46H,8,13-29H2,1H3,(H4,40,47,48,50,51,52);15-16H,1-13H2,(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30);/q;-1;/p-1.
What are the key properties of [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium?
[2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium has a molecular weight of 1237.36 g/mol, XLogP of 3.07, 32 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-5-[[5-[(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]-5-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]azanide;2-[(1-carboxy-7-oxotridecyl)carbamoylamino]pentanedioic acid;yttrium is sourced from PubChem (CID 159564830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).